J. Farrell

发表

A stress tensor eigenvector projection space for the (H 2 O) 5 potential energy surface

D. Wales, S. Jenkins, S. Kirk, 2017 .

Computational design of probes to detect bacterial genomes by multivalent binding

D. Frenkel, Tine Curk, J. Dobnikar, 2020, Proceedings of the National Academy of Sciences.

Terahertz VRT Spectroscopy of the Water Hexamer-h12 Cage: Dramatic Libration-Induced Enhancement of Hydrogen Bond Tunneling Dynamics.

D. Wales, M. Viant, R. Saykally, 2018, The journal of physical chemistry. A.

Terahertz VRT spectroscopy of the water hexamer-d12 prism: Dramatic enhancement of bifurcation tunneling upon librational excitation

D. Wales, M. Viant, R. Saykally, 2018 .

Preorganized Internal Electric Field Powers Catalysis in the Active Site of Uracil-DNA Glycosylase

Fangfu Ye, Binju Wang, Zhanfeng Wang, 2022, ACS Catalysis.

The Mechanism of Oxide Ion Conductivity in Bismuth Rhenium Oxide, Bi28Re2O49.

Mark R. Johnson, J. Payne, I. R. Evans, 2013 .

Polymorphism and Oxide Ion Migration Pathways in Fluorite-Type Bismuth Vanadate, Bi46V8O89

X. Kuang, Mark R. Johnson, J. Payne, 2012 .

Structures and Energy Landscapes of Hydrated Sulfate Clusters.

Mark T. Oakley, D. Wales, R. Johnston, 2015, Journal of chemical theory and computation.

Energy landscapes, structural topologies and rearrangement mechanisms in clusters of dipolar particles

Mark A. Miller, D. Wales, D. Chakrabarti, 2013, 1304.8008.

Spontaneous Domain Formation in Spherically Confined Elastic Filaments.

Tine Curk, J. Dobnikar, R. Podgornik, 2019, Physical review letters.

Defining and quantifying frustration in the energy landscape: Applications to atomic and molecular clusters, biomolecules, jammed and glassy systems.

D. Wales, S. Niblett, V. K. de Souza, 2017, The Journal of chemical physics.

Structure and torsional dynamics of the water octamer from THz laser spectroscopy near 215 μm

D. Wales, R. Saykally, W. Cole, 2016, Science.

Clusters of coarse-grained water molecules.

D. Wales, J. Farrell, 2014, The journal of physical chemistry. A.

Benchmarks for Characterization of Minima, Transition States, and Pathways in Atomic, Molecular, and Condensed Matter Systems.

David J Wales, Graeme Henkelman, Cheng Shang, 2014, Journal of chemical theory and computation.

A novel 3-D bio-microfluidic system mimicking in vivo heterogeneous tumour microstructures reveals complex tumour-stroma interactions.

Xiaochen Wang, Ruchuan Liu, Ming Li, 2017, Lab on a chip.

Tunable Low Loss 1D Surface Plasmons in InAs Nanowires

Y. Xing, Jianing Chen, Yisheng Huang, 2018, Advanced materials.

Investigating the solid-liquid phase transition of water nanofilms using the generalized replica exchange method.

D. Wales, J. Straub, Jaegil Kim, 2014, The Journal of chemical physics.

Resolving alternative organic crystal structures using density functional theory and NMR chemical shifts†‡

J. Cole, J. Howard, P. Hodgkinson, 2020, Chemical science.

QTAIM and stress tensor interpretation of the (H2O)5 potential energy surface

Yuning Xu, Tianlv Xu, Roya Momen, 2016, J. Comput. Chem..

Role of genome topology in the stability of viral capsids

J. Dobnikar, R. Podgornik, J. Farrell, 2023, Physical Review Research.